MMsINC Database Search


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MMsINC code: MMs00047674

Type: Neutral
Formula: C₇H₈F₃N₃

SMILES:

FC(F)(F)c1ccc(nc1)N(N)C

InChI:

InChI=1/C7H8F3N3/c1-13(11)6-3-2-5(4-12-6)7(8,9)10/h2-4H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1397 kcal/mol

Physical Properties
Molecular Weight: 191.156 g/mol	logS: -1.27094	SlogP: 1.7218	Reactive groups: 0

Topological Properties
Globularity: 0.0322011	Sterimol/B1: 2.3106	Sterimol/B2: 2.69046	Sterimol/B3: 2.85705
Sterimol/B4: 4.54597	Sterimol/L: 10.9874

Surface and Volume Properties
Accessible surface: 352.333	Positive charged surface: 199.199	Negative charged surface: 153.133	Volume: 154.25
Hydrophobic surface: 170.466	Hydrophilic surface: 181.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.